sodium 3-methylbutane-2-sulfinate

C5H11NaO2S — CID 23682393

IUPACsodium 3-methylbutane-2-sulfinate
SMILESCC(C)C(C)S(=O)[O-].[Na+]
InChIInChI=1S/C5H12O2S.Na/c1-4(2)5(3)8(6)7;/h4-5H,1-3H3,(H,6,7);/q;+1/p-1
InChIKeyLVLLDWPDLYOLAA-UHFFFAOYSA-M
MW158.20 g/mol
LogP-2.09
Rot. Bonds2

About sodium 3-methylbutane-2-sulfinate

sodium 3-methylbutane-2-sulfinate (PubChem CID 23682393) has the molecular formula C5H11NaO2S and a molecular weight of 158.20 g/mol. Its IUPAC name is sodium 3-methylbutane-2-sulfinate.

Molecular Properties

Compound Namesodium 3-methylbutane-2-sulfinate
PubChem CID23682393
Molecular FormulaC5H11NaO2S
Molecular Weight158.20 g/mol
Exact Mass158.04
IUPAC Namesodium 3-methylbutane-2-sulfinate
SMILESCC(C)C(C)S(=O)[O-].[Na+]
InChIInChI=1S/C5H12O2S.Na/c1-4(2)5(3)8(6)7;/h4-5H,1-3H3,(H,6,7);/q;+1/p-1
InChIKeyLVLLDWPDLYOLAA-UHFFFAOYSA-M
XLogP-2.09
TPSA40.13 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500158.20
LogP ≤ 5-2.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulfinic_acid', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of sodium 3-methylbutane-2-sulfinate?
The IUPAC name of sodium 3-methylbutane-2-sulfinate (CID 23682393) is sodium 3-methylbutane-2-sulfinate.
What is the SMILES notation for sodium 3-methylbutane-2-sulfinate?
The canonical SMILES for sodium 3-methylbutane-2-sulfinate is CC(C)C(C)S(=O)[O-].[Na+].
What is the InChIKey of sodium 3-methylbutane-2-sulfinate?
The InChIKey is LVLLDWPDLYOLAA-UHFFFAOYSA-M. The full InChI is InChI=1S/C5H12O2S.Na/c1-4(2)5(3)8(6)7;/h4-5H,1-3H3,(H,6,7);/q;+1/p-1.
What are the key properties of sodium 3-methylbutane-2-sulfinate?
sodium 3-methylbutane-2-sulfinate has a molecular weight of 158.20 g/mol, XLogP of -2.09, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 3-methylbutane-2-sulfinate is sourced from PubChem (CID 23682393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).